The Quantum Theory Nanomaterials (QTNano) group focus on the atomistic study, understanding, and designing of nanomateriais, surfaces, and solids for applications in renewable energy technologies. Our techniques are based on the state-of-the-art in quantum-chemistry (first-principles, ab-initio) simulations employing density functional theory (DFT) and wave-function methods as implemented in VASP (Vienna Ab-initio Simulation Package) and FHI-aims (Fritz-Haber Institute – ab-initio molecular simulations). Beyond of that, large scale simulations are currently performed using theoretical approaches based on semi-empirical and force-field (LAMMPS) approaches. Furthermore, we develop and implement in-house our own computational tools based on the Revised Basin Hopping Monte and Parallel Tempering Monte Carlo algorithms to the study of the structure and thermodynamic stability of finite size systems, e.g., clusters, nanoclusters, and nanoparticles.
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